2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile

C12H14BrN3O2 — CID 114381594

IUPAC2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O2/c1-9(2)15(6-5-14)8-10-3-4-11(13)7-12(10)16(17)18/h3-4,7,9H,6,8H2,1-2H3
InChIKeyIQXSXTANPQFGDQ-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile

2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile (PubChem CID 114381594) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
PubChem CID114381594
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O2/c1-9(2)15(6-5-14)8-10-3-4-11(13)7-12(10)16(17)18/h3-4,7,9H,6,8H2,1-2H3
InChIKeyIQXSXTANPQFGDQ-UHFFFAOYSA-N
XLogP3.09
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
2-[(2-bromophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047839
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 114380687
1-[(4-bromo-2-nitrophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 114382754
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
2-[(4-bromo-2-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 114382089

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile?
The IUPAC name of 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile (CID 114381594) is 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile.
What is the SMILES notation for 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile?
The canonical SMILES for 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile is CC(C)N(CC#N)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile?
The InChIKey is IQXSXTANPQFGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-9(2)15(6-5-14)8-10-3-4-11(13)7-12(10)16(17)18/h3-4,7,9H,6,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile?
2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile has a molecular weight of 312.17 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile is sourced from PubChem (CID 114381594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).